MMsINC Database Search


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MMsINC code: MMs03539612

Type: Neutral
Formula: C₁₂H₉BrO₂

SMILES:

Brc1ccc(cc1)-c1cc(O)c(O)cc1

InChI:

InChI=1/C12H9BrO2/c13-10-4-1-8(2-5-10)9-3-6-11(14)12(15)7-9/h1-7,14-15H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7969 kcal/mol

Physical Properties
Molecular Weight: 265.106 g/mol	logS: -4.17775	SlogP: 3.5273	Reactive groups: 0

Topological Properties
Globularity: 0.00531102	Sterimol/B1: 2.25839	Sterimol/B2: 2.32364	Sterimol/B3: 2.74365
Sterimol/B4: 5.01745	Sterimol/L: 14.1915

Surface and Volume Properties
Accessible surface: 426.312	Positive charged surface: 175.631	Negative charged surface: 239.61	Volume: 210.375
Hydrophobic surface: 328.421	Hydrophilic surface: 97.891

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.